N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

C23H22N4O3S2 — CID 3658218

IUPACN-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESCN1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C23H22N4O3S2/c1-26-10-9-17-18(13-26)32-21-20(17)22(29)27(15-6-3-2-4-7-15)23(25-21)31-14-19(28)24-12-16-8-5-11-30-16/h2-8,11H,9-10,12-14H2,1H3,(H,24,28)
InChIKeyXQFFPHDADVLPPY-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.44
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (PubChem CID 3658218) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
PubChem CID3658218
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC NameN-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
SMILESCN1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1
InChIInChI=1S/C23H22N4O3S2/c1-26-10-9-17-18(13-26)32-21-20(17)22(29)27(15-6-3-2-4-7-15)23(25-21)31-14-19(28)24-12-16-8-5-11-30-16/h2-8,11H,9-10,12-14H2,1H3,(H,24,28)
InChIKeyXQFFPHDADVLPPY-UHFFFAOYSA-N
XLogP3.44
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide (CID 3658218) is N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is CN1CCc2c(sc3nc(SCC(=O)NCc4ccco4)n(-c4ccccc4)c(=O)c23)C1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
The InChIKey is XQFFPHDADVLPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-26-10-9-17-18(13-26)32-21-20(17)22(29)27(15-6-3-2-4-7-15)23(25-21)31-14-19(28)24-12-16-8-5-11-30-16/h2-8,11H,9-10,12-14H2,1H3,(H,24,28).
What are the key properties of N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide has a molecular weight of 466.59 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[(11-methyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 3658218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).